N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine

C12H17ClN4O2 — CID 114043194

IUPACN-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine
SMILESCCCCN(c1nc(Cl)nc(C)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H17ClN4O2/c1-3-4-7-16(9-5-6-9)11-10(17(18)19)8(2)14-12(13)15-11/h9H,3-7H2,1-2H3
InChIKeyGPHHJHRZPFBXHK-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.12
Rot. Bonds6

About N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine

N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine (PubChem CID 114043194) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine
PubChem CID114043194
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC NameN-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine
SMILESCCCCN(c1nc(Cl)nc(C)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H17ClN4O2/c1-3-4-7-16(9-5-6-9)11-10(17(18)19)8(2)14-12(13)15-11/h9H,3-7H2,1-2H3
InChIKeyGPHHJHRZPFBXHK-UHFFFAOYSA-N
XLogP3.12
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-ethyl-6-methyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 114043145
N-butyl-2-chloro-N-cyclopropyl-7H-purin-6-amine
CID 113453078
N-butyl-6-chloro-N-cyclopropyl-4,5-dimethylpyridazin-3-amine
CID 63271810
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
[1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-yl]methanol
CID 114043094
6-N-butyl-3,5-dichloro-6-N-cyclopropyl-2-N-propylpyridine-2,6-diamine
CID 102756727
4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine
CID 114044299
N-butyl-4-chloro-N-cyclopropyl-6-propoxy-1,3,5-triazin-2-amine
CID 62863220
2-chloro-4-N-cyclohexyl-4-N-ethyl-6-methylpyrimidine-4,5-diamine
CID 114043517
N-butyl-2-chloro-N-cyclopropylpyrimidin-4-amine
CID 62342855
4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine
CID 79117680
4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80776650

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine (CID 114043194) is N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine is CCCCN(c1nc(Cl)nc(C)c1[N+](=O)[O-])C1CC1.
What is the InChIKey of N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine?
The InChIKey is GPHHJHRZPFBXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-3-4-7-16(9-5-6-9)11-10(17(18)19)8(2)14-12(13)15-11/h9H,3-7H2,1-2H3.
What are the key properties of N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine?
N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine has a molecular weight of 284.75 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-N-cyclopropyl-6-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114043194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).